8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione

C22H18Cl2N4O5 — CID 4680942

IUPAC8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(OCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C22H18Cl2N4O5/c1-26-18-19(25-21(26)31-10-13-4-6-16-17(8-13)33-11-32-16)27(2)22(30)28(20(18)29)9-12-3-5-14(23)15(24)7-12/h3-8H,9-11H2,1-2H3
InChIKeyGHUSVRPZAJKLNX-UHFFFAOYSA-N
MW489.32 g/mol
LogP3.10
Rot. Bonds5

About 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione

8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 4680942) has the molecular formula C22H18Cl2N4O5 and a molecular weight of 489.32 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID4680942
Molecular FormulaC22H18Cl2N4O5
Molecular Weight489.32 g/mol
Exact Mass488.07
IUPAC Name8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(OCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C22H18Cl2N4O5/c1-26-18-19(25-21(26)31-10-13-4-6-16-17(8-13)33-11-32-16)27(2)22(30)28(20(18)29)9-12-3-5-14(23)15(24)7-12/h3-8H,9-11H2,1-2H3
InChIKeyGHUSVRPZAJKLNX-UHFFFAOYSA-N
XLogP3.10
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (CID 4680942) is 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(OCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C.
What is the InChIKey of 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is GHUSVRPZAJKLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O5/c1-26-18-19(25-21(26)31-10-13-4-6-16-17(8-13)33-11-32-16)27(2)22(30)28(20(18)29)9-12-3-5-14(23)15(24)7-12/h3-8H,9-11H2,1-2H3.
What are the key properties of 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 489.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 4680942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).